(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate

C26H32N2O6 — CID 6172191

About (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate

(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate (PubChem CID 6172191) has the molecular formula C26H32N2O6 and a molecular weight of 468.55 g/mol. Its IUPAC name is (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate.

Molecular Properties

• Compound Name: (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
• PubChem CID: 6172191
• Molecular Formula: C26H32N2O6
• Molecular Weight: 468.55 g/mol
• Exact Mass: 468.23
• IUPAC Name: (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate
• SMILES: CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/[O-])c2ccc(OC)cc2C)C1c1ccc(O)c(OC)c1
• InChI: InChI=1S/C26H32N2O6/c1-6-27(7-2)12-13-28-23(17-8-11-20(29)21(15-17)34-5)22(25(31)26(28)32)24(30)19-10-9-18(33-4)14-16(19)3/h8-11,14-15,23,29-30H,6-7,12-13H2,1-5H3/b24-22+
• InChIKey: NLCOVAATYOKHMQ-ZNTNEXAZSA-N
• XLogP: 0.87
• TPSA: 103.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.55
LogP ≤ 5	0.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate?

The IUPAC name of (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate (CID 6172191) is (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate.

What is the SMILES notation for (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate?

The canonical SMILES for (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate is CC[NH+](CC)CCN1C(=O)C(=O)/C(=C(/[O-])c2ccc(OC)cc2C)C1c1ccc(O)c(OC)c1.

What is the InChIKey of (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate?

The InChIKey is NLCOVAATYOKHMQ-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H32N2O6/c1-6-27(7-2)12-13-28-23(17-8-11-20(29)21(15-17)34-5)22(25(31)26(28)32)24(30)19-10-9-18(33-4)14-16(19)3/h8-11,14-15,23,29-30H,6-7,12-13H2,1-5H3/b24-22+.

What are the key properties of (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate?

(E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate has a molecular weight of 468.55 g/mol, XLogP of 0.87, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-[1-[2-(diethylazaniumyl)ethyl]-2-(4-hydroxy-3-methoxyphenyl)-4,5-dioxopyrrolidin-3-ylidene]-(4-methoxy-2-methylphenyl)methanolate is sourced from PubChem (CID 6172191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).